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	hartrees
Energy at 0K	-418.363999
Energy at 298.15K	-418.371626
Nuclear repulsion energy	407.618213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4095	3719	168.78
2	A'	3394	3081	2.64
3	A'	3390	3078	3.58
4	A'	3367	3058	19.49
5	A'	3356	3047	14.60
6	A'	3340	3033	0.73
7	A'	2002	1817	484.98
8	A'	1802	1636	24.53
9	A'	1778	1614	5.61
10	A'	1650	1498	5.90
11	A'	1595	1449	31.93
12	A'	1510	1371	184.16
13	A'	1442	1309	6.79
14	A'	1351	1227	84.39
15	A'	1328	1206	193.45
16	A'	1276	1158	28.54
17	A'	1227	1114	3.52
18	A'	1209	1098	57.81
19	A'	1168	1061	6.51
20	A'	1117	1014	6.82
21	A'	1086	986	0.10
22	A'	839	761	19.29
23	A'	695	631	62.27
24	A'	672	610	0.14
25	A'	535	486	4.66
26	A'	411	373	5.86
27	A'	234	212	1.71
28	A"	1119	1016	0.05
29	A"	1106	1004	0.03
30	A"	1068	969	0.18
31	A"	952	864	0.01
32	A"	918	833	7.30
33	A"	804	730	147.80
34	A"	757	687	5.38
35	A"	627	570	82.27
36	A"	475	431	11.77
37	A"	455	413	0.40
38	A"	176	159	0.70
39	A"	78	71	1.35

Atom	x (Å)	y (Å)
C1	0.000	0.219
C2	1.272	-0.348
C3	1.416	-1.725
C4	0.289	-2.539
C5	-0.980	-1.977
C6	-1.127	-0.598
C7	-0.104	1.704
O8	0.826	2.444
O9	-1.357	2.148
H10	2.134	0.302
H11	2.404	-2.165
H12	0.402	-3.615
H13	-1.855	-2.612
H14	-2.111	-0.155
H15	-1.324	3.098

	C1	C2	C3	C4	C5	C6	C7	O8	O9	H10	H11	H12	H13	H14	H15
C1		1.3922	2.4054	2.7732	2.4048	1.3918	1.4884	2.3729	2.3585	2.1354	3.3860	3.8554	3.3851	2.1440	3.1685
C2	1.3922		1.3850	2.4010	2.7789	2.4113	2.4702	2.8268	3.6248	1.0798	2.1414	3.3811	3.8605	3.3881	4.3138
C3	2.4054	1.3850		1.3896	2.4091	2.7816	3.7510	4.2104	4.7637	2.1507	1.0815	2.1448	3.3892	3.8609	5.5471
C4	2.7732	2.4010	1.3896		1.3882	2.4029	4.2609	5.0112	4.9677	3.3870	2.1472	1.0822	2.1458	3.3831	5.8631
C5	2.4048	2.7789	2.4091	1.3882		1.3869	3.7836	4.7752	4.1422	3.8586	3.3891	2.1432	1.0815	2.1445	5.0865
C6	1.3918	2.4113	2.7816	2.4029	1.3869		2.5187	3.6144	2.7555	3.3825	3.8631	3.3826	2.1421	1.0793	3.7010
C7	1.4884	2.4702	3.7510	4.2609	3.7836	2.5187		1.1884	1.3294	2.6406	4.6110	5.3431	4.6579	2.7357	1.8523
O8	2.3729	2.8268	4.2104	5.0112	4.7752	3.6144	1.1884		2.2030	2.5092	4.8716	6.0736	5.7228	3.9217	2.2471
O9	2.3585	3.6248	4.7637	4.9677	4.1422	2.7555	1.3294	2.2030		3.9489	5.7229	6.0257	4.7864	2.4234	0.9505
H10	2.1354	1.0798	2.1507	3.3870	3.8586	3.3825	2.6406	2.5092	3.9489		2.4822	4.2830	4.9401	4.2694	4.4464
H11	3.3860	2.1414	1.0815	2.1472	3.3891	3.8631	4.6110	4.8716	5.7229	2.4822		2.4719	4.2824	4.9424	6.4496
H12	3.8554	3.3811	2.1448	1.0822	2.1432	3.3826	5.3431	6.0736	6.0257	4.2830	2.4719		2.4697	4.2765	6.9314
H13	3.3851	3.8605	3.3892	2.1458	1.0815	2.1421	4.6579	5.7228	4.7864	4.9401	4.2824	2.4697		2.4706	5.7350
H14	2.1440	3.3881	3.8609	3.3831	2.1445	1.0793	2.7357	3.9217	2.4234	4.2694	4.9424	4.2765	2.4706		3.3470
H15	3.1685	4.3138	5.5471	5.8631	5.0865	3.7010	1.8523	2.2471	0.9505	4.4464	6.4496	6.9314	5.7350	3.3470

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.025	C1	C2	H10	118.957
C1	C6	C5	119.859	C1	C6	H14	119.838
C1	C7	O8	124.490	C1	C7	O9	113.526
C2	C1	C6	120.023	C2	C1	C7	118.042
C2	C3	C4	119.846	C2	C3	H11	120.000
C3	C2	H10	121.018	C3	C4	C5	120.286
C3	C4	H12	119.873	C4	C3	H11	120.154
C4	C5	C6	119.961	C4	C5	H13	120.137
C5	C4	H12	119.840	C5	C6	H14	120.302
C6	C1	C7	121.935	C6	C5	H13	119.902
C7	O9	H15	107.504	O8	C7	O9	121.984

All results from a given calculation for C₆H₅COOH (benzoic acid)

using model chemistry: HF/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.277
2	C	0.066
3	C	-0.012
4	C	-0.001
5	C	-0.012
6	C	0.047
7	C	0.485
8	O	-0.362
9	O	-0.274
10	H	0.043
11	H	0.030
12	H	0.030
13	H	0.029
14	H	0.037
15	H	0.172

	x	y	z	Total
	-1.322	-1.605	0.000	2.080
CHELPG
AIM
ESP

	x	y	z
x	12.182	-0.087	0.000
y	-0.087	14.492	0.000
z	0.000	0.000	4.504

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5COOH (benzoic acid)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅COOH (benzoic acid)